ethyl 2-{[3-({1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}carbamoyl)phenyl]amino}acetate

• ChemBase ID: 328682
• Molecular Formular: C22H24N4O3
• Molecular Mass: 392.45096
• Monoisotopic Mass: 392.18484065
• SMILES: n1(c2c(C(NC(=O)c3cc(NCC(=O)OCC)ccc3)C)cccc2)nccc1
• Canonical SMILES: CCOC(=O)CNc1cccc(c1)C(=O)NC(c1ccccc1n1cccn1)C
• InChI: InChI=1S/C22H24N4O3/c1-3-29-21(27)15-23-18-9-6-8-17(14-18)22(28)25-16(2)19-10-4-5-11-20(19)26-13-7-12-24-26/h4-14,16,23H,3,15H2,1-2H3,(H,25,28)
• InChIKey: CAEPWXDAOYQDDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[3-({1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}carbamoyl)phenyl]amino}acetate
• IUPAC Traditional name: ethyl 2-{[3-({1-[2-(pyrazol-1-yl)phenyl]ethyl}carbamoyl)phenyl]amino}acetate
• Synonyms: ethyl ({3-[({1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}amino)carbonyl]phenyl}amino)acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.155124
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7278123
• LogD (pH = 7.4): 2.7278912
• Log P: 2.7278922
• Molar Refractivity: 113.2223 cm^3
• Polarizability: 42.780674 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.32
• LOG S: -4.89
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 9